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Cefamandole Impurity 21

CAT: 1299-RM-C130421-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C130421-01Size:10 mg
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CAS Number
144125-09-7
Synonyms
(6R,7R) -7- ((S) -2-hydroxy-2-phenylacetamido) -3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C18H18N6O5S2
Molecular Weight
462.5
Target Alternative Name
Cefamandole
Product Name Synonym
(6R,7R) -7- ((S) -2-hydroxy-2-phenylacetamido) -3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Number144125-09-7
PubChem CID34780
IUPAC Name(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC18H18N6O5S2
Molecular Weight462.5
XLogP-0.9
Topological Polar Surface Area201
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity777
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@H](C4=CC=CC=C4)O)SC2)C(=O)O
InChI
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13+,16-/m1/s1
InChIKey
OLVCFLKTBJRLHI-PVXIVEMSSA-N
Chemical Structure
2D Structure
2D structure of (6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS: 144125-09-7
CID: 34780
Formula: C18H18N6O5S2
MW: 462.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.5
XLogP3-0.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass462.07801004
Monoisotopic Mass462.07801004
Topological Polar Surface Area201 Ų
Heavy Atom Count31
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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